GENERAL INFO

Title: 000014350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -660.228052377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6220 0.8840 0.4206 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6335 -100.8528 -96.2149 -8.0620 -2.2894 -3.0212

JOB |

Energies

Energy Value Units
SCF Done: -660.227964135 Eh
Zero-point correction 0.352622 Eh
Thermal correction to Energy 0.369321 Eh
Thermal correction to Enthalpy 0.370266 Eh
Thermal correction to Gibbs Free Energy 0.310484 Eh
Sum of electronic and zero-point Energies -659.875342 Eh
Sum of electronic and thermal Energies -659.858643 Eh
Sum of electronic and thermal Enthalpies -659.857699 Eh
Sum of electronic and thermal Free Energies -659.917480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5765 0.9597 0.5216 2.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1853 -101.2272 -96.5118 -8.1869 -2.7938 -3.4533

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